REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2e7p_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKQELDAALK KAKELASSAP VVVFSKTYCG YCNRVKQLLT QVGASYKVVE DATA SEQUENCE LDELSDGSQL QSALAHWTGR GTVPNVFIGG KQIGGCDTVV EKHQRNELLP DATA SEQUENCE LLQDAAATAK TSAQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.011 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 K N 1.972 122.363 120.400 -0.014 0.000 1.995 3 K HA 0.082 4.403 4.320 0.001 0.000 0.207 3 K C 1.558 178.143 176.600 -0.026 0.000 1.041 3 K CA 1.310 57.583 56.287 -0.023 0.000 0.942 3 K CB -0.257 32.230 32.500 -0.022 0.000 0.731 3 K HN 0.331 nan 8.250 nan 0.000 0.439 4 Q N 0.664 120.452 119.800 -0.021 0.000 2.437 4 Q HA -0.160 4.181 4.340 0.001 0.000 0.210 4 Q C 1.529 177.517 176.000 -0.021 0.000 0.972 4 Q CA 1.141 56.931 55.803 -0.022 0.000 0.903 4 Q CB -0.064 28.663 28.738 -0.018 0.000 0.967 4 Q HN 0.650 nan 8.270 nan 0.000 0.486 5 E N -0.388 119.802 120.200 -0.016 0.000 2.364 5 E HA -0.024 4.327 4.350 0.001 0.000 0.196 5 E C 1.531 178.123 176.600 -0.013 0.000 0.990 5 E CA -0.189 56.204 56.400 -0.012 0.000 0.886 5 E CB -0.008 29.690 29.700 -0.004 0.000 0.866 5 E HN 0.049 nan 8.360 nan 0.000 0.493 6 L N 2.157 123.369 121.223 -0.019 0.000 2.109 6 L HA -0.072 4.269 4.340 0.001 0.000 0.207 6 L C 1.426 178.271 176.870 -0.042 0.000 1.086 6 L CA 1.691 56.516 54.840 -0.026 0.000 0.760 6 L CB -0.463 41.571 42.059 -0.043 0.000 0.910 6 L HN 0.098 nan 8.230 nan 0.000 0.437 7 D N -0.677 119.695 120.400 -0.048 0.000 2.144 7 D HA -0.098 4.543 4.640 0.001 0.000 0.200 7 D C 2.247 178.512 176.300 -0.059 0.000 0.978 7 D CA 1.277 55.241 54.000 -0.060 0.000 0.833 7 D CB -0.106 40.661 40.800 -0.054 0.000 0.961 7 D HN 0.286 nan 8.370 nan 0.000 0.470 8 A N 0.991 123.786 122.820 -0.041 0.000 1.858 8 A HA -0.038 4.283 4.320 0.001 0.000 0.216 8 A C 2.294 179.858 177.584 -0.034 0.000 1.190 8 A CA 2.261 54.277 52.037 -0.035 0.000 0.617 8 A CB -0.908 18.080 19.000 -0.021 0.000 0.827 8 A HN 0.232 nan 8.150 nan 0.000 0.443 9 A N -0.700 122.106 122.820 -0.023 0.000 1.902 9 A HA -0.006 4.315 4.320 0.001 0.000 0.217 9 A C 2.142 179.708 177.584 -0.031 0.000 1.181 9 A CA 1.721 53.752 52.037 -0.011 0.000 0.623 9 A CB -0.615 18.391 19.000 0.010 0.000 0.818 9 A HN 0.698 nan 8.150 nan 0.000 0.443 10 L N 0.011 121.201 121.223 -0.055 0.000 2.046 10 L HA -0.120 4.220 4.340 0.001 0.000 0.208 10 L C 2.262 179.019 176.870 -0.189 0.000 1.077 10 L CA 2.640 57.413 54.840 -0.112 0.000 0.747 10 L CB -0.600 41.384 42.059 -0.125 0.000 0.896 10 L HN 0.457 nan 8.230 nan 0.000 0.432 11 K N -0.341 119.971 120.400 -0.145 0.000 2.009 11 K HA -0.280 4.041 4.320 0.001 0.000 0.210 11 K C 2.358 178.887 176.600 -0.118 0.000 1.049 11 K CA 2.036 58.236 56.287 -0.144 0.000 0.929 11 K CB -0.227 32.216 32.500 -0.095 0.000 0.714 11 K HN 0.329 nan 8.250 nan 0.000 0.440 12 K N -0.051 120.308 120.400 -0.067 0.000 2.026 12 K HA -0.138 4.183 4.320 0.001 0.000 0.208 12 K C 2.005 178.605 176.600 -0.000 0.000 1.048 12 K CA 1.260 57.532 56.287 -0.025 0.000 0.929 12 K CB -0.208 32.293 32.500 0.002 0.000 0.713 12 K HN 0.243 nan 8.250 nan 0.000 0.439 13 A N 1.701 124.513 122.820 -0.014 0.000 1.883 13 A HA -0.202 4.119 4.320 0.001 0.000 0.217 13 A C 1.949 179.536 177.584 0.005 0.000 1.186 13 A CA 1.821 53.874 52.037 0.028 0.000 0.624 13 A CB -0.436 18.558 19.000 -0.010 0.000 0.822 13 A HN 0.329 nan 8.150 nan 0.000 0.444 14 K N -0.464 119.783 120.400 -0.255 0.000 2.103 14 K HA -0.174 4.147 4.320 0.001 0.000 0.207 14 K C 2.012 178.530 176.600 -0.136 0.000 1.048 14 K CA 1.629 57.673 56.287 -0.405 0.000 0.930 14 K CB -0.185 31.915 32.500 -0.667 0.000 0.716 14 K HN 0.650 nan 8.250 nan 0.000 0.444 15 E N 0.885 121.031 120.200 -0.089 0.000 2.028 15 E HA -0.155 4.195 4.350 0.001 0.000 0.191 15 E C 2.144 178.740 176.600 -0.008 0.000 0.988 15 E CA 0.891 57.266 56.400 -0.042 0.000 0.799 15 E CB -0.119 29.560 29.700 -0.034 0.000 0.755 15 E HN 0.191 nan 8.360 nan 0.000 0.447 16 L N 0.741 121.989 121.223 0.042 0.000 2.021 16 L HA -0.268 4.073 4.340 0.001 0.000 0.215 16 L C 2.600 179.466 176.870 -0.006 0.000 1.074 16 L CA 1.283 56.156 54.840 0.056 0.000 0.760 16 L CB -0.549 41.634 42.059 0.207 0.000 0.889 16 L HN 0.176 nan 8.230 nan 0.000 0.433 17 A N -1.488 121.363 122.820 0.051 0.000 2.019 17 A HA -0.150 4.171 4.320 0.001 0.000 0.219 17 A C 2.300 179.767 177.584 -0.196 0.000 1.164 17 A CA 1.996 53.874 52.037 -0.266 0.000 0.644 17 A CB -0.309 18.270 19.000 -0.702 0.000 0.805 17 A HN 0.393 nan 8.150 nan 0.000 0.449 18 S N -0.533 115.130 115.700 -0.061 0.000 2.540 18 S HA 0.036 4.506 4.470 0.001 0.000 0.218 18 S C 1.726 176.325 174.600 -0.002 0.000 0.977 18 S CA 0.506 58.709 58.200 0.004 0.000 0.918 18 S CB 0.074 63.292 63.200 0.029 0.000 0.806 18 S HN 0.825 nan 8.310 nan 0.000 0.496 19 S N 1.279 116.964 115.700 -0.025 0.000 2.555 19 S HA 0.417 4.888 4.470 0.001 0.000 0.230 19 S C 0.573 175.162 174.600 -0.019 0.000 0.978 19 S CA 0.272 58.457 58.200 -0.024 0.000 0.934 19 S CB -0.019 63.159 63.200 -0.036 0.000 0.766 19 S HN 0.463 nan 8.310 nan 0.000 0.533 20 A N 0.772 123.587 122.820 -0.010 0.000 2.606 20 A HA 0.732 5.053 4.320 0.001 0.000 0.293 20 A C -2.379 175.223 177.584 0.030 0.000 1.082 20 A CA -1.550 50.488 52.037 0.003 0.000 0.685 20 A CB 0.301 19.295 19.000 -0.010 0.000 1.284 20 A HN 0.069 nan 8.150 nan 0.000 0.408 21 P HA -0.051 nan 4.420 nan 0.000 0.216 21 P C 0.027 177.374 177.300 0.080 0.000 1.150 21 P CA 1.364 64.497 63.100 0.055 0.000 0.843 21 P CB 0.093 31.820 31.700 0.046 0.000 0.787 22 V N -0.801 119.167 119.914 0.090 0.000 2.638 22 V HA 0.351 4.472 4.120 0.001 0.000 0.306 22 V C -0.392 175.768 176.094 0.111 0.000 1.052 22 V CA -0.741 61.630 62.300 0.119 0.000 0.885 22 V CB 2.773 34.683 31.823 0.145 0.000 0.999 22 V HN -0.379 nan 8.190 nan 0.000 0.424 23 V N 4.747 124.726 119.914 0.107 0.000 2.577 23 V HA 0.519 4.640 4.120 0.001 0.000 0.303 23 V C -0.609 175.503 176.094 0.030 0.000 1.042 23 V CA -0.597 61.706 62.300 0.005 0.000 0.872 23 V CB 2.281 34.031 31.823 -0.121 0.000 0.998 23 V HN 0.608 nan 8.190 nan 0.000 0.423 24 V N 5.311 125.194 119.914 -0.052 0.000 2.326 24 V HA 0.457 4.578 4.120 0.001 0.000 0.281 24 V C -0.449 175.590 176.094 -0.092 0.000 1.015 24 V CA -0.503 61.793 62.300 -0.007 0.000 0.823 24 V CB 1.053 32.873 31.823 -0.006 0.000 1.009 24 V HN 0.668 nan 8.190 nan 0.000 0.436 25 F N 3.182 123.206 119.950 0.123 0.000 2.504 25 F HA 0.528 5.056 4.527 0.002 0.000 0.369 25 F C 0.897 176.723 175.800 0.043 0.000 1.082 25 F CA 0.702 58.755 58.000 0.089 0.000 1.216 25 F CB 1.181 40.254 39.000 0.122 0.000 1.108 25 F HN 0.508 nan 8.300 nan 0.000 0.554 26 S N 2.975 118.773 115.700 0.162 0.000 2.638 26 S HA 0.644 5.115 4.470 0.001 0.000 0.274 26 S C -1.402 173.182 174.600 -0.027 0.000 1.157 26 S CA -0.972 57.254 58.200 0.044 0.000 0.826 26 S CB 1.415 64.624 63.200 0.016 0.000 1.139 26 S HN 0.442 nan 8.310 nan 0.000 0.474 27 K N 1.469 121.768 120.400 -0.167 0.000 2.371 27 K HA 0.340 4.661 4.320 0.001 0.000 0.251 27 K C 0.921 177.282 176.600 -0.398 0.000 0.934 27 K CA -0.415 55.646 56.287 -0.377 0.000 0.798 27 K CB 1.519 33.526 32.500 -0.822 0.000 1.204 27 K HN 0.880 nan 8.250 nan 0.000 0.427 28 T N -1.726 112.664 114.554 -0.274 0.000 2.915 28 T HA -0.155 4.196 4.350 0.001 0.000 0.269 28 T C 1.685 176.341 174.700 -0.073 0.000 1.071 28 T CA 1.205 63.244 62.100 -0.103 0.000 1.132 28 T CB -0.448 68.424 68.868 0.007 0.000 0.878 28 T HN 0.653 nan 8.240 nan 0.000 0.479 29 Y N -0.085 120.227 120.300 0.021 0.000 2.529 29 Y HA 0.532 5.082 4.550 0.001 0.000 0.290 29 Y C 1.186 177.084 175.900 -0.002 0.000 1.177 29 Y CA -2.115 55.990 58.100 0.007 0.000 1.305 29 Y CB -1.155 37.306 38.460 0.003 0.000 1.047 29 Y HN 0.279 nan 8.280 nan 0.000 0.522 30 C N 2.469 121.672 119.300 -0.162 0.000 2.307 30 C HA 0.632 5.093 4.460 0.001 0.000 0.340 30 C C 2.053 177.032 174.990 -0.019 0.000 1.275 30 C CA 0.084 59.070 59.018 -0.053 0.000 1.811 30 C CB 0.063 27.731 27.740 -0.120 0.000 2.372 30 C HN 0.792 nan 8.230 nan 0.000 0.531 31 G N 3.139 111.924 108.800 -0.024 0.000 2.422 31 G HA2 -0.149 3.812 3.960 0.001 0.000 0.218 31 G HA3 -0.149 3.812 3.960 0.001 0.000 0.218 31 G C 1.092 176.033 174.900 0.069 0.000 1.140 31 G CA 0.870 45.963 45.100 -0.013 0.000 0.775 31 G HN 0.829 nan 8.290 nan 0.000 0.545 32 Y N 0.814 121.112 120.300 -0.003 0.000 2.181 32 Y HA -0.121 4.430 4.550 0.001 0.000 0.288 32 Y C 3.133 179.014 175.900 -0.033 0.000 1.146 32 Y CA 0.026 58.117 58.100 -0.016 0.000 1.164 32 Y CB -1.104 37.350 38.460 -0.009 0.000 0.982 32 Y HN 0.223 nan 8.280 nan 0.000 0.515 33 C N 0.352 119.725 119.300 0.122 0.000 2.413 33 C HA -0.200 4.261 4.460 0.001 0.000 0.276 33 C C 2.518 177.516 174.990 0.012 0.000 1.236 33 C CA 1.138 60.177 59.018 0.034 0.000 1.735 33 C CB -1.164 26.569 27.740 -0.012 0.000 2.031 33 C HN 0.570 nan 8.230 nan 0.000 0.474 34 N N 0.836 119.548 118.700 0.020 0.000 2.149 34 N HA -0.144 4.597 4.740 0.001 0.000 0.188 34 N C 1.802 177.315 175.510 0.005 0.000 1.019 34 N CA 1.193 54.252 53.050 0.014 0.000 0.857 34 N CB -0.541 37.958 38.487 0.019 0.000 0.997 34 N HN 0.475 nan 8.380 nan 0.000 0.426 35 R N 1.222 121.738 120.500 0.027 0.000 2.081 35 R HA 0.025 4.366 4.340 0.001 0.000 0.235 35 R C 1.939 178.209 176.300 -0.050 0.000 1.131 35 R CA 0.875 56.980 56.100 0.008 0.000 0.960 35 R CB -0.824 29.514 30.300 0.063 0.000 0.856 35 R HN 0.003 nan 8.270 nan 0.000 0.436 36 V N 1.099 120.978 119.914 -0.059 0.000 2.332 36 V HA -0.276 3.845 4.120 0.001 0.000 0.248 36 V C 2.149 178.117 176.094 -0.209 0.000 1.055 36 V CA 2.256 64.481 62.300 -0.126 0.000 1.038 36 V CB -0.423 31.330 31.823 -0.116 0.000 0.651 36 V HN 0.369 nan 8.190 nan 0.000 0.450 37 K N -0.412 119.878 120.400 -0.185 0.000 2.063 37 K HA -0.269 4.051 4.320 0.001 0.000 0.208 37 K C 2.299 178.825 176.600 -0.123 0.000 1.048 37 K CA 1.866 58.020 56.287 -0.222 0.000 0.928 37 K CB -0.255 32.235 32.500 -0.017 0.000 0.713 37 K HN 0.506 nan 8.250 nan 0.000 0.442 38 Q N 1.014 120.770 119.800 -0.072 0.000 2.030 38 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 38 Q C 2.083 178.019 176.000 -0.108 0.000 0.986 38 Q CA 1.503 57.272 55.803 -0.058 0.000 0.843 38 Q CB -0.075 28.634 28.738 -0.048 0.000 0.904 38 Q HN 0.293 nan 8.270 nan 0.000 0.420 39 L N 0.232 121.360 121.223 -0.159 0.000 2.046 39 L HA -0.216 4.125 4.340 0.001 0.000 0.208 39 L C 2.429 179.193 176.870 -0.177 0.000 1.077 39 L CA 0.829 55.536 54.840 -0.221 0.000 0.747 39 L CB -0.355 41.573 42.059 -0.219 0.000 0.896 39 L HN 0.313 nan 8.230 nan 0.000 0.432 40 L N -1.026 120.076 121.223 -0.203 0.000 2.017 40 L HA -0.189 4.152 4.340 0.001 0.000 0.208 40 L C 2.620 179.491 176.870 0.002 0.000 1.073 40 L CA 1.538 56.273 54.840 -0.175 0.000 0.745 40 L CB -0.959 40.792 42.059 -0.513 0.000 0.894 40 L HN 0.223 nan 8.230 nan 0.000 0.432 41 T N -1.084 113.504 114.554 0.057 0.000 2.788 41 T HA -0.289 4.062 4.350 0.001 0.000 0.268 41 T C 1.836 176.559 174.700 0.039 0.000 1.044 41 T CA 1.526 63.698 62.100 0.121 0.000 1.139 41 T CB -0.194 68.745 68.868 0.118 0.000 0.867 41 T HN 0.363 nan 8.240 nan 0.000 0.454 42 Q N 0.322 120.111 119.800 -0.018 0.000 2.124 42 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 42 Q C 2.144 178.139 176.000 -0.009 0.000 0.977 42 Q CA 1.097 56.880 55.803 -0.034 0.000 0.850 42 Q CB -0.238 28.436 28.738 -0.106 0.000 0.901 42 Q HN 0.378 nan 8.270 nan 0.000 0.429 43 V N 0.239 120.147 119.914 -0.009 0.000 3.630 43 V HA 0.131 4.251 4.120 0.001 0.000 0.273 43 V C 0.839 176.955 176.094 0.035 0.000 1.248 43 V CA 1.184 63.497 62.300 0.021 0.000 1.170 43 V CB -0.570 31.267 31.823 0.024 0.000 0.899 43 V HN 0.684 nan 8.190 nan 0.000 0.457 44 G N 0.452 109.277 108.800 0.043 0.000 2.198 44 G HA2 -0.194 3.767 3.960 0.001 0.000 0.260 44 G HA3 -0.194 3.767 3.960 0.001 0.000 0.260 44 G C 0.255 175.195 174.900 0.067 0.000 1.025 44 G CA 0.379 45.509 45.100 0.050 0.000 0.769 44 G HN 1.382 nan 8.290 nan 0.000 0.507 45 A N -0.195 122.687 122.820 0.103 0.000 2.316 45 A HA 0.799 5.120 4.320 0.001 0.000 0.284 45 A C 0.748 178.447 177.584 0.192 0.000 1.115 45 A CA 0.612 52.730 52.037 0.135 0.000 0.812 45 A CB 0.736 19.821 19.000 0.141 0.000 1.064 45 A HN 1.111 nan 8.150 nan 0.000 0.489 46 S N 0.496 116.262 115.700 0.111 0.000 2.585 46 S HA 0.705 5.176 4.470 0.001 0.000 0.277 46 S C -0.799 173.857 174.600 0.092 0.000 1.241 46 S CA -0.251 57.951 58.200 0.003 0.000 1.041 46 S CB 0.580 63.749 63.200 -0.051 0.000 0.987 46 S HN 0.759 nan 8.310 nan 0.000 0.512 47 Y N -1.073 119.216 120.300 -0.017 0.000 2.609 47 Y HA 0.665 5.215 4.550 0.001 0.000 0.336 47 Y C -0.912 174.965 175.900 -0.038 0.000 1.129 47 Y CA -1.398 56.688 58.100 -0.023 0.000 1.040 47 Y CB 1.095 39.543 38.460 -0.019 0.000 1.310 47 Y HN 0.559 nan 8.280 nan 0.000 0.460 48 K N 1.801 122.247 120.400 0.077 0.000 2.159 48 K HA 0.731 5.052 4.320 0.001 0.000 0.266 48 K C -1.782 174.838 176.600 0.033 0.000 0.975 48 K CA -0.742 55.537 56.287 -0.013 0.000 0.865 48 K CB 1.592 34.059 32.500 -0.056 0.000 1.087 48 K HN 0.701 nan 8.250 nan 0.000 0.446 49 V N 4.532 124.453 119.914 0.012 0.000 2.398 49 V HA 0.259 4.380 4.120 0.001 0.000 0.286 49 V C -0.514 175.540 176.094 -0.067 0.000 1.026 49 V CA -0.922 61.385 62.300 0.012 0.000 0.868 49 V CB 1.593 33.461 31.823 0.075 0.000 0.982 49 V HN 0.540 nan 8.190 nan 0.000 0.443 50 V N 4.849 124.683 119.914 -0.134 0.000 2.294 50 V HA 0.322 4.443 4.120 0.001 0.000 0.272 50 V C 0.187 176.291 176.094 0.016 0.000 1.027 50 V CA -0.656 61.588 62.300 -0.094 0.000 0.823 50 V CB 1.017 32.700 31.823 -0.233 0.000 1.030 50 V HN 0.807 nan 8.190 nan 0.000 0.457 51 E N 4.998 125.212 120.200 0.023 0.000 2.070 51 E HA 0.193 4.544 4.350 0.001 0.000 0.282 51 E C 0.822 177.459 176.600 0.062 0.000 1.104 51 E CA -0.147 56.272 56.400 0.031 0.000 0.876 51 E CB 1.607 31.315 29.700 0.012 0.000 1.055 51 E HN 0.563 nan 8.360 nan 0.000 0.401 52 L N 2.115 123.390 121.223 0.088 0.000 2.141 52 L HA -0.202 4.139 4.340 0.001 0.000 0.209 52 L C 1.792 178.712 176.870 0.084 0.000 1.094 52 L CA 1.096 56.002 54.840 0.110 0.000 0.763 52 L CB -0.246 41.890 42.059 0.129 0.000 0.908 52 L HN 0.407 nan 8.230 nan 0.000 0.437 53 D N -0.408 120.035 120.400 0.072 0.000 2.378 53 D HA -0.178 4.463 4.640 0.001 0.000 0.227 53 D C 1.206 177.554 176.300 0.080 0.000 1.012 53 D CA 0.685 54.745 54.000 0.099 0.000 0.905 53 D CB -0.134 40.763 40.800 0.161 0.000 0.895 53 D HN 0.436 nan 8.370 nan 0.000 0.532 54 E N -0.279 119.958 120.200 0.062 0.000 2.476 54 E HA 0.236 4.586 4.350 0.001 0.000 0.196 54 E C 0.099 176.728 176.600 0.047 0.000 1.029 54 E CA -0.174 56.257 56.400 0.051 0.000 0.896 54 E CB 0.771 30.494 29.700 0.039 0.000 1.012 54 E HN 0.286 nan 8.360 nan 0.000 0.475 55 L N 0.906 122.162 121.223 0.056 0.000 2.317 55 L HA 0.200 4.541 4.340 0.001 0.000 0.281 55 L C 1.518 178.418 176.870 0.050 0.000 1.024 55 L CA -0.424 54.448 54.840 0.053 0.000 0.810 55 L CB 1.775 43.873 42.059 0.065 0.000 1.240 55 L HN 0.030 nan 8.230 nan 0.000 0.427 56 S N -0.206 115.518 115.700 0.041 0.000 2.399 56 S HA -0.160 4.311 4.470 0.001 0.000 0.231 56 S C 0.948 175.572 174.600 0.039 0.000 1.022 56 S CA 1.121 59.343 58.200 0.037 0.000 0.983 56 S CB -0.284 62.933 63.200 0.029 0.000 0.803 56 S HN 0.828 nan 8.310 nan 0.000 0.480 57 D N 1.109 121.534 120.400 0.042 0.000 2.370 57 D HA 0.231 4.872 4.640 0.001 0.000 0.230 57 D C 1.494 177.827 176.300 0.054 0.000 1.143 57 D CA 0.344 54.369 54.000 0.043 0.000 0.834 57 D CB -0.661 40.162 40.800 0.037 0.000 0.944 57 D HN 0.402 nan 8.370 nan 0.000 0.504 58 G N 0.616 109.453 108.800 0.062 0.000 2.446 58 G HA2 -0.336 3.625 3.960 0.001 0.000 0.217 58 G HA3 -0.336 3.625 3.960 0.001 0.000 0.217 58 G C 1.642 176.582 174.900 0.066 0.000 1.168 58 G CA 0.913 46.057 45.100 0.075 0.000 0.771 58 G HN 0.383 nan 8.290 nan 0.000 0.551 59 S N 0.222 115.957 115.700 0.058 0.000 2.353 59 S HA -0.183 4.288 4.470 0.001 0.000 0.222 59 S C 2.573 177.201 174.600 0.046 0.000 1.035 59 S CA 2.052 60.282 58.200 0.051 0.000 1.025 59 S CB -0.206 63.021 63.200 0.046 0.000 0.902 59 S HN 0.496 nan 8.310 nan 0.000 0.440 60 Q N 0.308 120.135 119.800 0.046 0.000 2.119 60 Q HA 0.068 4.409 4.340 0.001 0.000 0.201 60 Q C 2.066 178.093 176.000 0.045 0.000 0.972 60 Q CA 0.847 56.678 55.803 0.046 0.000 0.847 60 Q CB -0.318 28.444 28.738 0.039 0.000 0.903 60 Q HN 0.308 nan 8.270 nan 0.000 0.433 61 L N 0.590 121.838 121.223 0.042 0.000 2.046 61 L HA -0.200 4.141 4.340 0.001 0.000 0.208 61 L C 2.326 179.191 176.870 -0.007 0.000 1.077 61 L CA 1.837 56.692 54.840 0.027 0.000 0.747 61 L CB -0.906 41.187 42.059 0.058 0.000 0.896 61 L HN 0.318 nan 8.230 nan 0.000 0.432 62 Q N -0.992 118.813 119.800 0.009 0.000 2.050 62 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 62 Q C 2.329 178.329 176.000 0.000 0.000 0.980 62 Q CA 2.178 57.978 55.803 -0.006 0.000 0.840 62 Q CB 0.028 28.780 28.738 0.023 0.000 0.898 62 Q HN 0.641 nan 8.270 nan 0.000 0.424 63 S N -0.277 115.437 115.700 0.024 0.000 2.383 63 S HA -0.056 4.415 4.470 0.001 0.000 0.227 63 S C 2.088 176.753 174.600 0.108 0.000 1.026 63 S CA 0.781 58.996 58.200 0.025 0.000 0.981 63 S CB -0.424 62.801 63.200 0.043 0.000 0.818 63 S HN 0.461 nan 8.310 nan 0.000 0.472 64 A N 2.111 125.010 122.820 0.133 0.000 1.908 64 A HA 0.056 4.377 4.320 0.001 0.000 0.218 64 A C 2.317 180.029 177.584 0.212 0.000 1.181 64 A CA 1.590 53.731 52.037 0.173 0.000 0.627 64 A CB -0.916 18.135 19.000 0.086 0.000 0.818 64 A HN 0.554 nan 8.150 nan 0.000 0.445 65 L N -1.044 120.245 121.223 0.109 0.000 2.093 65 L HA -0.145 4.196 4.340 0.001 0.000 0.208 65 L C 3.094 180.002 176.870 0.063 0.000 1.085 65 L CA 0.848 55.747 54.840 0.099 0.000 0.755 65 L CB -0.498 41.493 42.059 -0.113 0.000 0.904 65 L HN 0.446 nan 8.230 nan 0.000 0.435 66 A N -0.634 122.192 122.820 0.009 0.000 1.865 66 A HA -0.261 4.059 4.320 0.001 0.000 0.217 66 A C 2.174 179.745 177.584 -0.022 0.000 1.191 66 A CA 1.624 53.627 52.037 -0.057 0.000 0.623 66 A CB -0.865 18.054 19.000 -0.135 0.000 0.826 66 A HN 0.402 nan 8.150 nan 0.000 0.444 67 H N -2.726 116.393 119.070 0.081 0.000 2.387 67 H HA -0.179 4.378 4.556 0.001 0.000 0.299 67 H C 1.909 177.342 175.328 0.175 0.000 1.099 67 H CA 1.892 58.001 56.048 0.102 0.000 1.315 67 H CB -0.332 29.486 29.762 0.094 0.000 1.380 67 H HN 0.841 nan 8.280 nan 0.000 0.513 68 W N 1.965 123.338 121.300 0.121 0.000 2.480 68 W HA -0.111 4.549 4.660 0.001 0.000 0.299 68 W C 2.268 178.826 176.519 0.065 0.000 1.187 68 W CA 2.424 59.819 57.345 0.083 0.000 1.347 68 W CB -0.469 29.033 29.460 0.069 0.000 1.121 68 W HN 0.104 nan 8.180 nan 0.000 0.533 69 T N -3.089 111.376 114.554 -0.149 0.000 3.022 69 T HA 0.309 4.660 4.350 0.001 0.000 0.250 69 T C 1.700 176.287 174.700 -0.189 0.000 1.060 69 T CA 0.752 62.630 62.100 -0.370 0.000 1.013 69 T CB -0.302 68.285 68.868 -0.468 0.000 0.982 69 T HN 0.705 nan 8.240 nan 0.000 0.508 70 G N 1.826 110.572 108.800 -0.091 0.000 2.168 70 G HA2 -0.302 3.659 3.960 0.001 0.000 0.263 70 G HA3 -0.302 3.659 3.960 0.001 0.000 0.263 70 G C 0.114 174.961 174.900 -0.089 0.000 0.977 70 G CA 0.274 45.331 45.100 -0.073 0.000 0.659 70 G HN 0.851 nan 8.290 nan 0.000 0.533 71 R N 0.069 120.504 120.500 -0.108 0.000 2.320 71 R HA 0.530 4.870 4.340 0.001 0.000 0.319 71 R C 1.147 177.404 176.300 -0.072 0.000 0.969 71 R CA 0.045 56.088 56.100 -0.096 0.000 0.857 71 R CB 0.457 30.682 30.300 -0.126 0.000 1.160 71 R HN 0.243 nan 8.270 nan 0.000 0.491 72 G N 2.387 111.155 108.800 -0.054 0.000 3.284 72 G HA2 0.009 3.970 3.960 0.001 0.000 0.236 72 G HA3 0.009 3.970 3.960 0.001 0.000 0.236 72 G C 0.166 175.059 174.900 -0.011 0.000 1.158 72 G CA 0.151 45.227 45.100 -0.040 0.000 0.774 72 G HN 0.618 nan 8.290 nan 0.000 0.545 73 T N -1.915 112.636 114.554 -0.005 0.000 2.950 73 T HA 0.671 5.022 4.350 0.001 0.000 0.288 73 T C -0.195 174.526 174.700 0.034 0.000 1.035 73 T CA -0.641 61.474 62.100 0.025 0.000 1.028 73 T CB 2.075 70.961 68.868 0.029 0.000 1.109 73 T HN 0.473 nan 8.240 nan 0.000 0.514 74 V N -1.411 118.538 119.914 0.058 0.000 2.732 74 V HA 0.816 4.937 4.120 0.001 0.000 0.310 74 V C -2.665 173.472 176.094 0.072 0.000 1.053 74 V CA -2.664 59.675 62.300 0.064 0.000 0.957 74 V CB 0.973 32.826 31.823 0.049 0.000 1.018 74 V HN 0.918 nan 8.190 nan 0.000 0.452 75 P HA 0.288 nan 4.420 nan 0.000 0.277 75 P C -1.107 176.224 177.300 0.052 0.000 1.240 75 P CA -0.161 62.972 63.100 0.055 0.000 0.798 75 P CB 0.759 32.472 31.700 0.022 0.000 0.979 76 N N 1.678 120.459 118.700 0.136 0.000 2.483 76 N HA 0.268 5.009 4.740 0.001 0.000 0.267 76 N C -1.525 174.119 175.510 0.222 0.000 0.998 76 N CA -0.463 52.664 53.050 0.128 0.000 0.918 76 N CB 0.947 39.536 38.487 0.170 0.000 1.215 76 N HN 0.002 nan 8.380 nan 0.000 0.500 77 V N 4.267 124.181 119.914 -0.000 0.000 2.435 77 V HA 0.561 4.682 4.120 0.001 0.000 0.290 77 V C -0.480 175.530 176.094 -0.141 0.000 1.030 77 V CA -0.528 61.783 62.300 0.019 0.000 0.881 77 V CB 0.778 32.567 31.823 -0.056 0.000 0.983 77 V HN 0.413 nan 8.190 nan 0.000 0.445 78 F N 4.502 124.480 119.950 0.047 0.000 2.507 78 F HA 0.671 5.199 4.527 0.001 0.000 0.325 78 F C 0.007 175.826 175.800 0.030 0.000 1.116 78 F CA -0.547 57.481 58.000 0.048 0.000 0.930 78 F CB 1.817 40.885 39.000 0.113 0.000 1.146 78 F HN 0.231 nan 8.300 nan 0.000 0.447 79 I N 2.229 122.900 120.570 0.168 0.000 2.466 79 I HA 0.405 4.576 4.170 0.001 0.000 0.289 79 I C 0.548 176.741 176.117 0.127 0.000 1.026 79 I CA -0.792 60.580 61.300 0.120 0.000 1.078 79 I CB 1.765 39.798 38.000 0.054 0.000 1.249 79 I HN 0.831 nan 8.210 nan 0.000 0.429 80 G N 4.225 113.097 108.800 0.120 0.000 2.305 80 G HA2 -0.165 3.795 3.960 0.001 0.000 0.287 80 G HA3 -0.165 3.795 3.960 0.001 0.000 0.287 80 G C 1.011 175.997 174.900 0.143 0.000 1.036 80 G CA 0.677 45.841 45.100 0.106 0.000 0.887 80 G HN 1.537 nan 8.290 nan 0.000 0.505 81 G N -1.678 107.247 108.800 0.207 0.000 2.184 81 G HA2 -0.298 3.663 3.960 0.001 0.000 0.264 81 G HA3 -0.298 3.663 3.960 0.001 0.000 0.264 81 G C 0.376 175.518 174.900 0.402 0.000 0.975 81 G CA 1.283 46.546 45.100 0.272 0.000 0.642 81 G HN 1.065 nan 8.290 nan 0.000 0.536 82 K N 0.534 121.117 120.400 0.304 0.000 2.156 82 K HA 0.473 4.793 4.320 0.001 0.000 0.271 82 K C 0.416 177.023 176.600 0.012 0.000 0.995 82 K CA -0.554 55.841 56.287 0.179 0.000 0.890 82 K CB 1.074 33.618 32.500 0.074 0.000 1.073 82 K HN 0.324 nan 8.250 nan 0.000 0.454 83 Q N 2.568 122.223 119.800 -0.241 0.000 2.271 83 Q HA 0.010 4.351 4.340 0.001 0.000 0.273 83 Q C 0.658 176.411 176.000 -0.410 0.000 1.051 83 Q CA -0.013 55.375 55.803 -0.692 0.000 0.901 83 Q CB 0.495 28.860 28.738 -0.621 0.000 1.174 83 Q HN 0.483 nan 8.270 nan 0.000 0.385 84 I N 0.822 121.138 120.570 -0.423 0.000 2.522 84 I HA 0.283 4.454 4.170 0.001 0.000 0.240 84 I C 1.192 177.171 176.117 -0.229 0.000 1.078 84 I CA 1.361 62.517 61.300 -0.240 0.000 1.422 84 I CB -0.976 36.928 38.000 -0.161 0.000 1.188 84 I HN 0.802 nan 8.210 nan 0.000 0.442 85 G N -0.838 107.810 108.800 -0.254 0.000 2.403 85 G HA2 0.336 4.297 3.960 0.001 0.000 0.223 85 G HA3 0.336 4.297 3.960 0.001 0.000 0.223 85 G C -0.346 174.456 174.900 -0.163 0.000 1.287 85 G CA -0.213 44.766 45.100 -0.202 0.000 0.982 85 G HN 0.550 nan 8.290 nan 0.000 0.471 86 G N -1.745 106.973 108.800 -0.135 0.000 2.890 86 G HA2 0.469 4.430 3.960 0.001 0.000 0.189 86 G HA3 0.469 4.430 3.960 0.001 0.000 0.189 86 G C 1.280 176.102 174.900 -0.131 0.000 1.342 86 G CA 1.056 46.085 45.100 -0.118 0.000 1.026 86 G HN 1.481 nan 8.290 nan 0.000 0.579 87 C N -0.535 118.665 119.300 -0.166 0.000 2.462 87 C HA -0.016 4.445 4.460 0.001 0.000 0.278 87 C C 2.560 177.433 174.990 -0.195 0.000 1.253 87 C CA 1.865 60.768 59.018 -0.192 0.000 1.713 87 C CB -1.142 26.417 27.740 -0.301 0.000 2.049 87 C HN 0.643 nan 8.230 nan 0.000 0.477 88 D N 0.332 120.589 120.400 -0.237 0.000 2.116 88 D HA -0.124 4.516 4.640 0.001 0.000 0.193 88 D C 2.294 178.525 176.300 -0.116 0.000 0.998 88 D CA 2.194 56.090 54.000 -0.173 0.000 0.836 88 D CB -0.848 39.852 40.800 -0.166 0.000 0.951 88 D HN 0.541 nan 8.370 nan 0.000 0.449 89 T N 0.640 115.125 114.554 -0.115 0.000 2.635 89 T HA -0.131 4.220 4.350 0.001 0.000 0.267 89 T C 2.274 176.929 174.700 -0.075 0.000 1.040 89 T CA 1.271 63.315 62.100 -0.093 0.000 1.156 89 T CB -0.546 68.258 68.868 -0.106 0.000 0.863 89 T HN -0.006 nan 8.240 nan 0.000 0.430 90 V N 1.130 120.995 119.914 -0.082 0.000 2.343 90 V HA -0.141 3.979 4.120 0.001 0.000 0.247 90 V C 2.697 178.778 176.094 -0.021 0.000 1.051 90 V CA 1.172 63.435 62.300 -0.061 0.000 1.036 90 V CB -0.776 30.997 31.823 -0.084 0.000 0.654 90 V HN 0.312 nan 8.190 nan 0.000 0.451 91 V N -0.104 119.792 119.914 -0.031 0.000 2.287 91 V HA -0.336 3.785 4.120 0.001 0.000 0.248 91 V C 2.462 178.577 176.094 0.036 0.000 1.053 91 V CA 2.476 64.787 62.300 0.017 0.000 1.027 91 V CB -0.583 31.230 31.823 -0.016 0.000 0.646 91 V HN 0.634 nan 8.190 nan 0.000 0.447 92 E N -0.138 120.055 120.200 -0.012 0.000 2.058 92 E HA -0.255 4.096 4.350 0.001 0.000 0.194 92 E C 2.328 178.917 176.600 -0.018 0.000 0.997 92 E CA 1.258 57.644 56.400 -0.022 0.000 0.801 92 E CB 0.015 29.691 29.700 -0.039 0.000 0.746 92 E HN 0.428 nan 8.360 nan 0.000 0.450 93 K N 0.081 120.476 120.400 -0.009 0.000 2.032 93 K HA -0.212 4.109 4.320 0.001 0.000 0.209 93 K C 2.193 178.808 176.600 0.026 0.000 1.048 93 K CA 1.494 57.779 56.287 -0.002 0.000 0.927 93 K CB -0.912 31.585 32.500 -0.006 0.000 0.712 93 K HN 0.468 nan 8.250 nan 0.000 0.441 94 H N 1.365 120.412 119.070 -0.039 0.000 2.290 94 H HA -0.108 4.449 4.556 0.001 0.000 0.298 94 H C 1.859 177.171 175.328 -0.026 0.000 1.087 94 H CA 1.780 57.809 56.048 -0.031 0.000 1.291 94 H CB 0.297 30.039 29.762 -0.033 0.000 1.369 94 H HN 0.278 nan 8.280 nan 0.000 0.492 95 Q N -0.284 119.399 119.800 -0.194 0.000 2.226 95 Q HA -0.084 4.256 4.340 0.001 0.000 0.204 95 Q C 1.834 177.724 176.000 -0.183 0.000 0.975 95 Q CA 0.867 56.522 55.803 -0.246 0.000 0.866 95 Q CB 0.233 28.915 28.738 -0.093 0.000 0.915 95 Q HN 0.306 nan 8.270 nan 0.000 0.440 96 R N 0.224 120.653 120.500 -0.120 0.000 2.359 96 R HA 0.081 4.422 4.340 0.001 0.000 0.231 96 R C 0.127 176.381 176.300 -0.078 0.000 0.913 96 R CA -0.046 56.003 56.100 -0.084 0.000 1.075 96 R CB -0.088 30.179 30.300 -0.055 0.000 1.087 96 R HN 0.203 nan 8.270 nan 0.000 0.515 97 N N 1.473 120.113 118.700 -0.100 0.000 2.747 97 N HA -0.175 4.566 4.740 0.001 0.000 0.249 97 N C -0.011 175.484 175.510 -0.026 0.000 1.107 97 N CA 0.888 53.901 53.050 -0.061 0.000 0.707 97 N CB -0.903 37.551 38.487 -0.055 0.000 1.054 97 N HN 0.446 nan 8.380 nan 0.000 0.555 98 E N -0.921 119.267 120.200 -0.020 0.000 2.460 98 E HA 0.090 4.441 4.350 0.001 0.000 0.200 98 E C 1.551 178.151 176.600 0.001 0.000 1.011 98 E CA -0.169 56.225 56.400 -0.011 0.000 0.912 98 E CB 0.252 29.940 29.700 -0.019 0.000 0.953 98 E HN 0.254 nan 8.360 nan 0.000 0.494 99 L N 0.970 122.203 121.223 0.017 0.000 2.072 99 L HA -0.087 4.254 4.340 0.001 0.000 0.205 99 L C 2.007 178.891 176.870 0.024 0.000 1.079 99 L CA 1.282 56.137 54.840 0.024 0.000 0.752 99 L CB -0.366 41.724 42.059 0.052 0.000 0.906 99 L HN 0.155 nan 8.230 nan 0.000 0.436 100 L N 0.255 121.496 121.223 0.030 0.000 1.989 100 L HA -0.086 4.254 4.340 0.001 0.000 0.211 100 L C -0.522 176.359 176.870 0.019 0.000 1.071 100 L CA 2.019 56.875 54.840 0.027 0.000 0.749 100 L CB -1.836 40.241 42.059 0.029 0.000 0.890 100 L HN 0.159 nan 8.230 nan 0.000 0.431 101 P HA -0.204 nan 4.420 nan 0.000 0.216 101 P C 2.153 179.460 177.300 0.011 0.000 1.150 101 P CA 1.624 64.730 63.100 0.010 0.000 0.843 101 P CB -0.105 31.597 31.700 0.004 0.000 0.787 102 L N -1.717 119.512 121.223 0.010 0.000 2.042 102 L HA -0.196 4.145 4.340 0.001 0.000 0.210 102 L C 2.526 179.407 176.870 0.019 0.000 1.076 102 L CA 1.444 56.291 54.840 0.011 0.000 0.749 102 L CB -0.909 41.152 42.059 0.004 0.000 0.893 102 L HN -0.024 nan 8.230 nan 0.000 0.432 103 L N -1.091 120.146 121.223 0.022 0.000 2.027 103 L HA -0.219 4.122 4.340 0.001 0.000 0.206 103 L C 2.682 179.569 176.870 0.028 0.000 1.074 103 L CA 1.313 56.171 54.840 0.030 0.000 0.745 103 L CB -0.452 41.627 42.059 0.032 0.000 0.898 103 L HN 0.319 nan 8.230 nan 0.000 0.433 104 Q N -0.381 119.433 119.800 0.023 0.000 2.123 104 Q HA -0.176 4.164 4.340 0.001 0.000 0.199 104 Q C 1.747 177.759 176.000 0.020 0.000 0.966 104 Q CA 1.241 57.056 55.803 0.021 0.000 0.845 104 Q CB -0.021 28.728 28.738 0.018 0.000 0.907 104 Q HN 0.456 nan 8.270 nan 0.000 0.439 105 D N 0.680 121.091 120.400 0.019 0.000 2.117 105 D HA -0.109 4.532 4.640 0.001 0.000 0.198 105 D C 1.768 178.082 176.300 0.024 0.000 0.982 105 D CA 1.285 55.296 54.000 0.019 0.000 0.828 105 D CB -0.180 40.630 40.800 0.016 0.000 0.967 105 D HN 0.234 nan 8.370 nan 0.000 0.464 106 A N 0.973 123.810 122.820 0.029 0.000 1.902 106 A HA -0.044 4.277 4.320 0.001 0.000 0.217 106 A C 2.292 179.896 177.584 0.033 0.000 1.181 106 A CA 2.189 54.248 52.037 0.036 0.000 0.623 106 A CB -0.680 18.347 19.000 0.045 0.000 0.818 106 A HN 0.236 nan 8.150 nan 0.000 0.443 107 A N -0.194 122.644 122.820 0.030 0.000 1.898 107 A HA 0.214 4.535 4.320 0.001 0.000 0.216 107 A C 2.505 180.102 177.584 0.022 0.000 1.181 107 A CA 1.924 53.977 52.037 0.026 0.000 0.620 107 A CB -1.008 18.007 19.000 0.025 0.000 0.819 107 A HN 1.034 nan 8.150 nan 0.000 0.442 108 A N -0.882 121.950 122.820 0.020 0.000 1.908 108 A HA -0.125 4.196 4.320 0.001 0.000 0.218 108 A C 2.300 179.895 177.584 0.018 0.000 1.181 108 A CA 2.382 54.429 52.037 0.017 0.000 0.627 108 A CB -1.350 17.660 19.000 0.015 0.000 0.818 108 A HN 0.418 nan 8.150 nan 0.000 0.445 109 T N 0.088 114.655 114.554 0.021 0.000 2.788 109 T HA -0.004 4.347 4.350 0.001 0.000 0.268 109 T C 2.062 176.776 174.700 0.023 0.000 1.044 109 T CA 1.531 63.645 62.100 0.023 0.000 1.139 109 T CB -0.324 68.560 68.868 0.028 0.000 0.867 109 T HN 0.592 nan 8.240 nan 0.000 0.454 110 A N 0.693 123.527 122.820 0.024 0.000 2.067 110 A HA 0.132 4.453 4.320 0.001 0.000 0.217 110 A C 1.262 178.857 177.584 0.018 0.000 1.156 110 A CA 0.360 52.411 52.037 0.023 0.000 0.683 110 A CB -0.183 18.832 19.000 0.026 0.000 0.808 110 A HN 0.342 nan 8.150 nan 0.000 0.455 111 K N 1.244 121.653 120.400 0.016 0.000 2.383 111 K HA 0.182 4.503 4.320 0.001 0.000 0.286 111 K C -0.560 176.047 176.600 0.011 0.000 1.051 111 K CA 0.481 56.776 56.287 0.013 0.000 0.974 111 K CB -0.101 32.407 32.500 0.012 0.000 0.968 111 K HN 0.236 nan 8.250 nan 0.000 0.475 112 T N 2.021 116.581 114.554 0.010 0.000 3.626 112 T HA -0.176 4.175 4.350 0.001 0.000 0.393 112 T C -0.024 174.681 174.700 0.009 0.000 0.765 112 T CA 0.961 63.066 62.100 0.008 0.000 2.006 112 T CB -1.690 67.182 68.868 0.007 0.000 1.739 112 T HN 0.801 nan 8.240 nan 0.000 0.720 113 S N -0.256 115.450 115.700 0.010 0.000 2.584 113 S HA 0.629 5.099 4.470 0.001 0.000 0.270 113 S C 0.936 175.542 174.600 0.009 0.000 1.346 113 S CA -0.620 57.587 58.200 0.011 0.000 1.018 113 S CB 1.130 64.338 63.200 0.013 0.000 0.899 113 S HN 1.070 nan 8.310 nan 0.000 0.542 114 A N 1.314 124.140 122.820 0.010 0.000 2.540 114 A HA 0.130 4.451 4.320 0.001 0.000 0.239 114 A C 1.243 178.831 177.584 0.008 0.000 1.061 114 A CA -0.252 51.790 52.037 0.008 0.000 0.758 114 A CB -0.252 18.753 19.000 0.009 0.000 0.991 114 A HN 0.935 nan 8.150 nan 0.000 0.502 115 Q N 1.187 120.990 119.800 0.006 0.000 2.167 115 Q HA -0.006 4.335 4.340 0.001 0.000 0.202 115 Q C 0.280 176.283 176.000 0.005 0.000 0.970 115 Q CA 0.775 56.581 55.803 0.005 0.000 0.855 115 Q CB -0.147 28.593 28.738 0.004 0.000 0.911 115 Q HN 0.769 nan 8.270 nan 0.000 0.438 116 L N 0.000 121.226 121.223 0.005 0.000 2.949 116 L HA 0.000 4.341 4.340 0.001 0.000 0.249 116 L CA 0.000 54.843 54.840 0.005 0.000 0.813 116 L CB 0.000 42.062 42.059 0.005 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502